| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575929
Max Phase: Preclinical
Molecular Formula: C22H19N3O3S
Molecular Weight: 405.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1
Standard InChI: InChI=1S/C22H19N3O3S/c1-14-3-5-15(6-4-14)18-12-29-21-20(18)22(27)25(13-23-21)11-19(26)24-16-7-9-17(28-2)10-8-16/h3-10,12-13H,11H2,1-2H3,(H,24,26)
Standard InChI Key: FBRUDUWSFUAEBM-UHFFFAOYSA-N
Associated Targets(Human)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDO2 Tchem Tryptophan 2,3-dioxygenase (1554 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CT26 (928 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 405.48 | Molecular Weight (Monoisotopic): 405.1147 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 1.03 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.99 |
References
| 1. Zou Y, Hu Y, Ge S, Zheng Y, Li Y, Liu W, Guo W, Zhang Y, Xu Q, Lai Y.. (2019) Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors., 184 [PMID:31610376] [10.1016/j.ejmech.2019.111750] |
Source
Source(1):